Material:

NiMo2P

ID:

MMD-3201

Explore database:

Compounds with the same formula: NiMo2P (1 entry found)
Compounds with the same elements: Ni-Mo-P (9 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

NiMo2P

The number of formula units per unit cell

8

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

11.3436

b (Å)

8.4968

c (Å)

4.7887

α (deg.)

90.000

β (deg.)

113.419

γ (deg.)

90.000

Volume (Å3)

423.531

Density (g/cm3)

8.831

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-403.3 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: NiMo2P

1 entry found

Compounds with the same elements: Ni-Mo-P

9 entries found

Binary compounds in Ni-Mo system

3 entries found

Binary compounds in Ni-P system

13 entries found

Binary compounds in Mo-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 8j 0.337143 0.650483 0.090425 0.00 . .
2 Ni 8j 0.337143 0.349517 0.090425 0.00 . .
3 Ni 8j 0.662857 0.650483 0.909575 0.00 . .
4 Ni 8j 0.662857 0.349517 0.909575 0.00 . .
5 Ni 8j 0.837143 0.150483 0.090425 0.00 . .
6 Ni 8j 0.837143 0.849517 0.090425 0.00 . .
7 Ni 8j 0.162857 0.150483 0.909575 0.00 . .
8 Ni 8j 0.162857 0.849517 0.909575 0.00 . .
9 Mo 4i 0.863905 0.500000 0.871617 0.00 . .
10 Mo 4i 0.577353 0.500000 0.355145 0.00 . .
11 Mo 4i 0.000000 0.341335 0.500000 -0.00 . .
12 Mo 4i 0.000000 0.658665 0.500000 -0.00 . .
13 Mo 4i 0.136095 0.500000 0.128383 0.00 . .
14 Mo 4i 0.750000 0.250000 0.500000 -0.00 . .
15 Mo 4i 0.750000 0.750000 0.500000 -0.00 . .
16 Mo 4i 0.422647 0.500000 0.644855 0.00 . .
17 Mo 4h 0.363905 0.000000 0.871617 0.00 . .
18 Mo 4h 0.077353 0.000000 0.355145 0.00 . .
19 Mo 4h 0.500000 0.841335 0.500000 -0.00 . .
20 Mo 4h 0.500000 0.158665 0.500000 -0.00 . .
21 Mo 4f 0.636095 0.000000 0.128383 0.00 . .
22 Mo 4f 0.250000 0.750000 0.500000 -0.00 . .
23 Mo 4f 0.250000 0.250000 0.500000 -0.00 . .
24 Mo 4f 0.922647 0.000000 0.644855 0.00 . .
25 P 4i 0.199223 0.500000 0.699406 0.00 . .
26 P 4i 0.800777 0.500000 0.300594 0.00 . .
27 P 4i 0.500000 0.747332 0.000000 0.00 . .
28 P 4i 0.500000 0.252668 0.000000 0.00 . .
29 P 4g 0.699223 0.000000 0.699406 0.00 . .
30 P 4g 0.300777 0.000000 0.300594 0.00 . .
31 P 4g 0.000000 0.247332 0.000000 0.00 . .
32 P 4g 0.000000 0.752668 0.000000 0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Ni 8j 2 Ni 8j 2.56 .
1 Ni 8j 3 Ni 8j 4.12 .
1 Ni 8j 4 Ni 8j 4.85 .
1 Ni 8j 5 Ni 8j 7.09 .
1 Ni 8j 6 Ni 8j 5.92 .
1 Ni 8j 7 Ni 8j 4.62 .
1 Ni 8j 8 Ni 8j 2.48 .
1 Ni 8j 9 Mo 4i 5.20 .
1 Ni 8j 10 Mo 4i 2.81 .
1 Ni 8j 11 Mo 4i 4.57 .
1 Ni 8j 12 Mo 4i 3.75 .
1 Ni 8j 13 Mo 4i 2.68 .
1 Ni 8j 14 Mo 4i 5.48 .
1 Ni 8j 15 Mo 4i 4.38 .
1 Ni 8j 16 Mo 4i 2.75 .
1 Ni 8j 17 Mo 4h 3.20 .
1 Ni 8j 18 Mo 4h 4.65 .
1 Ni 8j 19 Mo 4h 2.65 .
1 Ni 8j 20 Mo 4h 4.67 .
1 Ni 8j 21 Mo 4f 4.46 .
1 Ni 8j 22 Mo 4f 2.66 .
1 Ni 8j 23 Mo 4f 4.24 .
1 Ni 8j 24 Mo 4f 5.24 .
1 Ni 8j 25 P 4i 2.29 .
1 Ni 8j 26 P 4i 5.11 .
1 Ni 8j 27 P 4i 2.22 .
1 Ni 8j 28 P 4i 3.96 .
1 Ni 8j 29 P 4g 4.97 .
1 Ni 8j 30 P 4g 3.21 .
1 Ni 8j 31 P 4g 5.02 .
1 Ni 8j 32 P 4g 3.78 .
2 Ni 8j 3 Ni 8j 4.85 .
2 Ni 8j 4 Ni 8j 4.12 .
2 Ni 8j 5 Ni 8j 5.92 .
2 Ni 8j 6 Ni 8j 7.09 .
2 Ni 8j 7 Ni 8j 2.48 .
2 Ni 8j 8 Ni 8j 4.62 .
2 Ni 8j 9 Mo 4i 5.20 .
2 Ni 8j 10 Mo 4i 2.81 .
2 Ni 8j 11 Mo 4i 3.75 .
2 Ni 8j 12 Mo 4i 4.57 .
2 Ni 8j 13 Mo 4i 2.68 .
2 Ni 8j 14 Mo 4i 4.38 .
2 Ni 8j 15 Mo 4i 5.48 .
2 Ni 8j 16 Mo 4i 2.75 .
2 Ni 8j 17 Mo 4h 3.20 .
2 Ni 8j 18 Mo 4h 4.65 .
2 Ni 8j 19 Mo 4h 4.67 .
2 Ni 8j 20 Mo 4h 2.65 .
2 Ni 8j 21 Mo 4f 4.46 .
2 Ni 8j 22 Mo 4f 4.24 .
2 Ni 8j 23 Mo 4f 2.66 .
2 Ni 8j 24 Mo 4f 5.24 .
2 Ni 8j 25 P 4i 2.29 .
2 Ni 8j 26 P 4i 5.11 .
2 Ni 8j 27 P 4i 3.96 .
2 Ni 8j 28 P 4i 2.22 .
2 Ni 8j 29 P 4g 4.97 .
2 Ni 8j 30 P 4g 3.21 .
2 Ni 8j 31 P 4g 3.78 .
2 Ni 8j 32 P 4g 5.02 .
3 Ni 8j 4 Ni 8j 2.56 .
3 Ni 8j 5 Ni 8j 4.62 .
3 Ni 8j 6 Ni 8j 2.48 .
3 Ni 8j 7 Ni 8j 7.09 .
3 Ni 8j 8 Ni 8j 5.92 .
3 Ni 8j 9 Mo 4i 2.68 .
3 Ni 8j 10 Mo 4i 2.75 .
3 Ni 8j 11 Mo 4i 4.57 .
3 Ni 8j 12 Mo 4i 3.75 .
3 Ni 8j 13 Mo 4i 5.20 .
3 Ni 8j 14 Mo 4i 4.24 .
3 Ni 8j 15 Mo 4i 2.66 .
3 Ni 8j 16 Mo 4i 2.81 .
3 Ni 8j 17 Mo 4h 4.46 .
3 Ni 8j 18 Mo 4h 5.24 .
3 Ni 8j 19 Mo 4h 2.65 .
3 Ni 8j 20 Mo 4h 4.67 .
3 Ni 8j 21 Mo 4f 3.20 .
3 Ni 8j 22 Mo 4f 4.38 .
3 Ni 8j 23 Mo 4f 5.48 .
3 Ni 8j 24 Mo 4f 4.65 .
3 Ni 8j 25 P 4i 5.11 .
3 Ni 8j 26 P 4i 2.29 .
3 Ni 8j 27 P 4i 2.22 .
3 Ni 8j 28 P 4i 3.96 .
3 Ni 8j 29 P 4g 3.21 .
3 Ni 8j 30 P 4g 4.97 .
3 Ni 8j 31 P 4g 5.02 .
3 Ni 8j 32 P 4g 3.78 .
4 Ni 8j 5 Ni 8j 2.48 .
4 Ni 8j 6 Ni 8j 4.62 .
4 Ni 8j 7 Ni 8j 5.92 .
4 Ni 8j 8 Ni 8j 7.09 .
4 Ni 8j 9 Mo 4i 2.68 .
4 Ni 8j 10 Mo 4i 2.75 .
4 Ni 8j 11 Mo 4i 3.75 .
4 Ni 8j 12 Mo 4i 4.57 .
4 Ni 8j 13 Mo 4i 5.20 .
4 Ni 8j 14 Mo 4i 2.66 .
4 Ni 8j 15 Mo 4i 4.24 .
4 Ni 8j 16 Mo 4i 2.81 .
4 Ni 8j 17 Mo 4h 4.46 .
4 Ni 8j 18 Mo 4h 5.24 .
4 Ni 8j 19 Mo 4h 4.67 .
4 Ni 8j 20 Mo 4h 2.65 .
4 Ni 8j 21 Mo 4f 3.20 .
4 Ni 8j 22 Mo 4f 5.48 .
4 Ni 8j 23 Mo 4f 4.38 .
4 Ni 8j 24 Mo 4f 4.65 .
4 Ni 8j 25 P 4i 5.11 .
4 Ni 8j 26 P 4i 2.29 .
4 Ni 8j 27 P 4i 3.96 .
4 Ni 8j 28 P 4i 2.22 .
4 Ni 8j 29 P 4g 3.21 .
4 Ni 8j 30 P 4g 4.97 .
4 Ni 8j 31 P 4g 3.78 .
4 Ni 8j 32 P 4g 5.02 .
5 Ni 8j 6 Ni 8j 2.56 .
5 Ni 8j 7 Ni 8j 4.12 .
5 Ni 8j 8 Ni 8j 4.85 .
5 Ni 8j 9 Mo 4i 3.20 .
5 Ni 8j 10 Mo 4i 4.65 .
5 Ni 8j 11 Mo 4i 2.65 .
5 Ni 8j 12 Mo 4i 4.67 .
5 Ni 8j 13 Mo 4i 4.46 .
5 Ni 8j 14 Mo 4i 2.66 .
5 Ni 8j 15 Mo 4i 4.24 .
5 Ni 8j 16 Mo 4i 5.24 .
5 Ni 8j 17 Mo 4h 5.20 .
5 Ni 8j 18 Mo 4h 2.81 .
5 Ni 8j 19 Mo 4h 4.57 .
5 Ni 8j 20 Mo 4h 3.75 .
5 Ni 8j 21 Mo 4f 2.68 .
5 Ni 8j 22 Mo 4f 5.48 .
5 Ni 8j 23 Mo 4f 4.38 .
5 Ni 8j 24 Mo 4f 2.75 .
5 Ni 8j 25 P 4i 4.97 .
5 Ni 8j 26 P 4i 3.21 .
5 Ni 8j 27 P 4i 5.02 .
5 Ni 8j 28 P 4i 3.78 .
5 Ni 8j 29 P 4g 2.29 .
5 Ni 8j 30 P 4g 5.11 .
5 Ni 8j 31 P 4g 2.22 .
5 Ni 8j 32 P 4g 3.96 .
6 Ni 8j 7 Ni 8j 4.85 .
6 Ni 8j 8 Ni 8j 4.12 .
6 Ni 8j 9 Mo 4i 3.20 .
6 Ni 8j 10 Mo 4i 4.65 .
6 Ni 8j 11 Mo 4i 4.67 .
6 Ni 8j 12 Mo 4i 2.65 .
6 Ni 8j 13 Mo 4i 4.46 .
6 Ni 8j 14 Mo 4i 4.24 .
6 Ni 8j 15 Mo 4i 2.66 .
6 Ni 8j 16 Mo 4i 5.24 .
6 Ni 8j 17 Mo 4h 5.20 .
6 Ni 8j 18 Mo 4h 2.81 .
6 Ni 8j 19 Mo 4h 3.75 .
6 Ni 8j 20 Mo 4h 4.57 .
6 Ni 8j 21 Mo 4f 2.68 .
6 Ni 8j 22 Mo 4f 4.38 .
6 Ni 8j 23 Mo 4f 5.48 .
6 Ni 8j 24 Mo 4f 2.75 .
6 Ni 8j 25 P 4i 4.97 .
6 Ni 8j 26 P 4i 3.21 .
6 Ni 8j 27 P 4i 3.78 .
6 Ni 8j 28 P 4i 5.02 .
6 Ni 8j 29 P 4g 2.29 .
6 Ni 8j 30 P 4g 5.11 .
6 Ni 8j 31 P 4g 3.96 .
6 Ni 8j 32 P 4g 2.22 .
7 Ni 8j 8 Ni 8j 2.56 .
7 Ni 8j 9 Mo 4i 4.46 .
7 Ni 8j 10 Mo 4i 5.24 .
7 Ni 8j 11 Mo 4i 2.65 .
7 Ni 8j 12 Mo 4i 4.67 .
7 Ni 8j 13 Mo 4i 3.20 .
7 Ni 8j 14 Mo 4i 4.38 .
7 Ni 8j 15 Mo 4i 5.48 .
7 Ni 8j 16 Mo 4i 4.65 .
7 Ni 8j 17 Mo 4h 2.68 .
7 Ni 8j 18 Mo 4h 2.75 .
7 Ni 8j 19 Mo 4h 4.57 .
7 Ni 8j 20 Mo 4h 3.75 .
7 Ni 8j 21 Mo 4f 5.20 .
7 Ni 8j 22 Mo 4f 4.24 .
7 Ni 8j 23 Mo 4f 2.66 .
7 Ni 8j 24 Mo 4f 2.81 .
7 Ni 8j 25 P 4i 3.21 .
7 Ni 8j 26 P 4i 4.97 .
7 Ni 8j 27 P 4i 5.02 .
7 Ni 8j 28 P 4i 3.78 .
7 Ni 8j 29 P 4g 5.11 .
7 Ni 8j 30 P 4g 2.29 .
7 Ni 8j 31 P 4g 2.22 .
7 Ni 8j 32 P 4g 3.96 .
8 Ni 8j 9 Mo 4i 4.46 .
8 Ni 8j 10 Mo 4i 5.24 .
8 Ni 8j 11 Mo 4i 4.67 .
8 Ni 8j 12 Mo 4i 2.65 .
8 Ni 8j 13 Mo 4i 3.20 .
8 Ni 8j 14 Mo 4i 5.48 .
8 Ni 8j 15 Mo 4i 4.38 .
8 Ni 8j 16 Mo 4i 4.65 .
8 Ni 8j 17 Mo 4h 2.68 .
8 Ni 8j 18 Mo 4h 2.75 .
8 Ni 8j 19 Mo 4h 3.75 .
8 Ni 8j 20 Mo 4h 4.57 .
8 Ni 8j 21 Mo 4f 5.20 .
8 Ni 8j 22 Mo 4f 2.66 .
8 Ni 8j 23 Mo 4f 4.24 .
8 Ni 8j 24 Mo 4f 2.81 .
8 Ni 8j 25 P 4i 3.21 .
8 Ni 8j 26 P 4i 4.97 .
8 Ni 8j 27 P 4i 3.78 .
8 Ni 8j 28 P 4i 5.02 .
8 Ni 8j 29 P 4g 5.11 .
8 Ni 8j 30 P 4g 2.29 .
8 Ni 8j 31 P 4g 3.96 .
8 Ni 8j 32 P 4g 2.22 .
9 Mo 4i 10 Mo 4i 3.21 .
9 Mo 4i 11 Mo 4i 3.09 .
9 Mo 4i 12 Mo 4i 3.09 .
9 Mo 4i 13 Mo 4i 2.83 .
9 Mo 4i 14 Mo 4i 2.74 .
9 Mo 4i 15 Mo 4i 2.74 .
9 Mo 4i 16 Mo 4i 4.68 .
9 Mo 4i 17 Mo 4h 7.09 .
9 Mo 4i 18 Mo 4h 4.98 .
9 Mo 4i 19 Mo 4h 4.77 .
9 Mo 4i 20 Mo 4h 4.77 .
9 Mo 4i 21 Mo 4f 5.36 .
9 Mo 4i 22 Mo 4f 4.72 .
9 Mo 4i 23 Mo 4f 4.72 .
9 Mo 4i 24 Mo 4f 4.50 .
9 Mo 4i 25 P 4i 4.20 .
9 Mo 4i 26 P 4i 2.43 .
9 Mo 4i 27 P 4i 4.88 .
9 Mo 4i 28 P 4i 4.88 .
9 Mo 4i 29 P 4g 4.58 .
9 Mo 4i 30 P 4g 6.22 .
9 Mo 4i 31 P 4g 2.57 .
9 Mo 4i 32 P 4g 2.57 .
10 Mo 4i 11 Mo 4i 4.76 .
10 Mo 4i 12 Mo 4i 4.76 .
10 Mo 4i 13 Mo 4i 4.68 .
10 Mo 4i 14 Mo 4i 2.78 .
10 Mo 4i 15 Mo 4i 2.78 .
10 Mo 4i 16 Mo 4i 2.63 .
10 Mo 4i 17 Mo 4h 4.98 .
10 Mo 4i 18 Mo 4h 7.09 .
10 Mo 4i 19 Mo 4h 3.19 .
10 Mo 4i 20 Mo 4h 3.19 .
10 Mo 4i 21 Mo 4f 4.50 .
10 Mo 4i 22 Mo 4f 4.56 .
10 Mo 4i 23 Mo 4f 4.56 .
10 Mo 4i 24 Mo 4f 5.57 .
10 Mo 4i 25 P 4i 4.19 .
10 Mo 4i 26 P 4i 2.65 .
10 Mo 4i 27 P 4i 2.63 .
10 Mo 4i 28 P 4i 2.63 .
10 Mo 4i 29 P 4g 4.57 .
10 Mo 4i 30 P 4g 5.23 .
10 Mo 4i 31 P 4g 5.04 .
10 Mo 4i 32 P 4g 5.04 .
11 Mo 4i 12 Mo 4i 2.70 .
11 Mo 4i 13 Mo 4i 3.09 .
11 Mo 4i 14 Mo 4i 2.94 .
11 Mo 4i 15 Mo 4i 4.48 .
11 Mo 4i 16 Mo 4i 4.76 .
11 Mo 4i 17 Mo 4h 4.77 .
11 Mo 4i 18 Mo 4h 3.19 .
11 Mo 4i 19 Mo 4h 7.09 .
11 Mo 4i 20 Mo 4h 5.88 .
11 Mo 4i 21 Mo 4f 4.77 .
11 Mo 4i 22 Mo 4f 4.48 .
11 Mo 4i 23 Mo 4f 2.94 .
11 Mo 4i 24 Mo 4f 3.19 .
11 Mo 4i 25 P 4i 2.47 .
11 Mo 4i 26 P 4i 2.47 .
11 Mo 4i 27 P 4i 6.25 .
11 Mo 4i 28 P 4i 5.26 .
11 Mo 4i 29 P 4g 4.85 .
11 Mo 4i 30 P 4g 4.85 .
11 Mo 4i 31 P 4g 2.52 .
11 Mo 4i 32 P 4g 4.24 .
12 Mo 4i 13 Mo 4i 3.09 .
12 Mo 4i 14 Mo 4i 4.48 .
12 Mo 4i 15 Mo 4i 2.94 .
12 Mo 4i 16 Mo 4i 4.76 .
12 Mo 4i 17 Mo 4h 4.77 .
12 Mo 4i 18 Mo 4h 3.19 .
12 Mo 4i 19 Mo 4h 5.88 .
12 Mo 4i 20 Mo 4h 7.09 .
12 Mo 4i 21 Mo 4f 4.77 .
12 Mo 4i 22 Mo 4f 2.94 .
12 Mo 4i 23 Mo 4f 4.48 .
12 Mo 4i 24 Mo 4f 3.19 .
12 Mo 4i 25 P 4i 2.47 .
12 Mo 4i 26 P 4i 2.47 .
12 Mo 4i 27 P 4i 5.26 .
12 Mo 4i 28 P 4i 6.25 .
12 Mo 4i 29 P 4g 4.85 .
12 Mo 4i 30 P 4g 4.85 .
12 Mo 4i 31 P 4g 4.24 .
12 Mo 4i 32 P 4g 2.52 .
13 Mo 4i 14 Mo 4i 4.72 .
13 Mo 4i 15 Mo 4i 4.72 .
13 Mo 4i 16 Mo 4i 3.21 .
13 Mo 4i 17 Mo 4h 5.36 .
13 Mo 4i 18 Mo 4h 4.50 .
13 Mo 4i 19 Mo 4h 4.77 .
13 Mo 4i 20 Mo 4h 4.77 .
13 Mo 4i 21 Mo 4f 7.09 .
13 Mo 4i 22 Mo 4f 2.74 .
13 Mo 4i 23 Mo 4f 2.74 .
13 Mo 4i 24 Mo 4f 4.98 .
13 Mo 4i 25 P 4i 2.43 .
13 Mo 4i 26 P 4i 4.20 .
13 Mo 4i 27 P 4i 4.88 .
13 Mo 4i 28 P 4i 4.88 .
13 Mo 4i 29 P 4g 6.22 .
13 Mo 4i 30 P 4g 4.58 .
13 Mo 4i 31 P 4g 2.57 .
13 Mo 4i 32 P 4g 2.57 .
14 Mo 4i 15 Mo 4i 4.25 .
14 Mo 4i 16 Mo 4i 4.56 .
14 Mo 4i 17 Mo 4h 4.72 .
14 Mo 4i 18 Mo 4h 4.56 .
14 Mo 4i 19 Mo 4h 4.48 .
14 Mo 4i 20 Mo 4h 2.94 .
14 Mo 4i 21 Mo 4f 2.74 .
14 Mo 4i 22 Mo 4f 7.09 .
14 Mo 4i 23 Mo 4f 5.67 .
14 Mo 4i 24 Mo 4f 2.78 .
14 Mo 4i 25 P 4i 5.25 .
14 Mo 4i 26 P 4i 2.49 .
14 Mo 4i 27 P 4i 5.12 .
14 Mo 4i 28 P 4i 2.89 .
14 Mo 4i 29 P 4g 2.49 .
14 Mo 4i 30 P 4g 5.25 .
14 Mo 4i 31 P 4g 2.89 .
14 Mo 4i 32 P 4g 5.12 .
15 Mo 4i 16 Mo 4i 4.56 .
15 Mo 4i 17 Mo 4h 4.72 .
15 Mo 4i 18 Mo 4h 4.56 .
15 Mo 4i 19 Mo 4h 2.94 .
15 Mo 4i 20 Mo 4h 4.48 .
15 Mo 4i 21 Mo 4f 2.74 .
15 Mo 4i 22 Mo 4f 5.67 .
15 Mo 4i 23 Mo 4f 7.09 .
15 Mo 4i 24 Mo 4f 2.78 .
15 Mo 4i 25 P 4i 5.25 .
15 Mo 4i 26 P 4i 2.49 .
15 Mo 4i 27 P 4i 2.89 .
15 Mo 4i 28 P 4i 5.12 .
15 Mo 4i 29 P 4g 2.49 .
15 Mo 4i 30 P 4g 5.25 .
15 Mo 4i 31 P 4g 5.12 .
15 Mo 4i 32 P 4g 2.89 .
16 Mo 4i 17 Mo 4h 4.50 .
16 Mo 4i 18 Mo 4h 5.57 .
16 Mo 4i 19 Mo 4h 3.19 .
16 Mo 4i 20 Mo 4h 3.19 .
16 Mo 4i 21 Mo 4f 4.98 .
16 Mo 4i 22 Mo 4f 2.78 .
16 Mo 4i 23 Mo 4f 2.78 .
16 Mo 4i 24 Mo 4f 7.09 .
16 Mo 4i 25 P 4i 2.65 .
16 Mo 4i 26 P 4i 4.19 .
16 Mo 4i 27 P 4i 2.63 .
16 Mo 4i 28 P 4i 2.63 .
16 Mo 4i 29 P 4g 5.23 .
16 Mo 4i 30 P 4g 4.57 .
16 Mo 4i 31 P 4g 5.04 .
16 Mo 4i 32 P 4g 5.04 .
17 Mo 4h 18 Mo 4h 3.21 .
17 Mo 4h 19 Mo 4h 3.09 .
17 Mo 4h 20 Mo 4h 3.09 .
17 Mo 4h 21 Mo 4f 2.83 .
17 Mo 4h 22 Mo 4f 2.74 .
17 Mo 4h 23 Mo 4f 2.74 .
17 Mo 4h 24 Mo 4f 4.68 .
17 Mo 4h 25 P 4i 4.58 .
17 Mo 4h 26 P 4i 6.22 .
17 Mo 4h 27 P 4i 2.57 .
17 Mo 4h 28 P 4i 2.57 .
17 Mo 4h 29 P 4g 4.20 .
17 Mo 4h 30 P 4g 2.43 .
17 Mo 4h 31 P 4g 4.88 .
17 Mo 4h 32 P 4g 4.88 .
18 Mo 4h 19 Mo 4h 4.76 .
18 Mo 4h 20 Mo 4h 4.76 .
18 Mo 4h 21 Mo 4f 4.68 .
18 Mo 4h 22 Mo 4f 2.78 .
18 Mo 4h 23 Mo 4f 2.78 .
18 Mo 4h 24 Mo 4f 2.63 .
18 Mo 4h 25 P 4i 4.57 .
18 Mo 4h 26 P 4i 5.23 .
18 Mo 4h 27 P 4i 5.04 .
18 Mo 4h 28 P 4i 5.04 .
18 Mo 4h 29 P 4g 4.19 .
18 Mo 4h 30 P 4g 2.65 .
18 Mo 4h 31 P 4g 2.63 .
18 Mo 4h 32 P 4g 2.63 .
19 Mo 4h 20 Mo 4h 2.70 .
19 Mo 4h 21 Mo 4f 3.09 .
19 Mo 4h 22 Mo 4f 2.94 .
19 Mo 4h 23 Mo 4f 4.48 .
19 Mo 4h 24 Mo 4f 4.76 .
19 Mo 4h 25 P 4i 4.85 .
19 Mo 4h 26 P 4i 4.85 .
19 Mo 4h 27 P 4i 2.52 .
19 Mo 4h 28 P 4i 4.24 .
19 Mo 4h 29 P 4g 2.47 .
19 Mo 4h 30 P 4g 2.47 .
19 Mo 4h 31 P 4g 6.25 .
19 Mo 4h 32 P 4g 5.26 .
20 Mo 4h 21 Mo 4f 3.09 .
20 Mo 4h 22 Mo 4f 4.48 .
20 Mo 4h 23 Mo 4f 2.94 .
20 Mo 4h 24 Mo 4f 4.76 .
20 Mo 4h 25 P 4i 4.85 .
20 Mo 4h 26 P 4i 4.85 .
20 Mo 4h 27 P 4i 4.24 .
20 Mo 4h 28 P 4i 2.52 .
20 Mo 4h 29 P 4g 2.47 .
20 Mo 4h 30 P 4g 2.47 .
20 Mo 4h 31 P 4g 5.26 .
20 Mo 4h 32 P 4g 6.25 .
21 Mo 4f 22 Mo 4f 4.72 .
21 Mo 4f 23 Mo 4f 4.72 .
21 Mo 4f 24 Mo 4f 3.21 .
21 Mo 4f 25 P 4i 6.22 .
21 Mo 4f 26 P 4i 4.58 .
21 Mo 4f 27 P 4i 2.57 .
21 Mo 4f 28 P 4i 2.57 .
21 Mo 4f 29 P 4g 2.43 .
21 Mo 4f 30 P 4g 4.20 .
21 Mo 4f 31 P 4g 4.88 .
21 Mo 4f 32 P 4g 4.88 .
22 Mo 4f 23 Mo 4f 4.25 .
22 Mo 4f 24 Mo 4f 4.56 .
22 Mo 4f 25 P 4i 2.49 .
22 Mo 4f 26 P 4i 5.25 .
22 Mo 4f 27 P 4i 2.89 .
22 Mo 4f 28 P 4i 5.12 .
22 Mo 4f 29 P 4g 5.25 .
22 Mo 4f 30 P 4g 2.49 .
22 Mo 4f 31 P 4g 5.12 .
22 Mo 4f 32 P 4g 2.89 .
23 Mo 4f 24 Mo 4f 4.56 .
23 Mo 4f 25 P 4i 2.49 .
23 Mo 4f 26 P 4i 5.25 .
23 Mo 4f 27 P 4i 5.12 .
23 Mo 4f 28 P 4i 2.89 .
23 Mo 4f 29 P 4g 5.25 .
23 Mo 4f 30 P 4g 2.49 .
23 Mo 4f 31 P 4g 2.89 .
23 Mo 4f 32 P 4g 5.12 .
24 Mo 4f 25 P 4i 5.23 .
24 Mo 4f 26 P 4i 4.57 .
24 Mo 4f 27 P 4i 5.04 .
24 Mo 4f 28 P 4i 5.04 .
24 Mo 4f 29 P 4g 2.65 .
24 Mo 4f 30 P 4g 4.19 .
24 Mo 4f 31 P 4g 2.63 .
24 Mo 4f 32 P 4g 2.63 .
25 P 4i 26 P 4i 4.15 .
25 P 4i 27 P 4i 3.77 .
25 P 4i 28 P 4i 3.77 .
25 P 4i 29 P 4g 7.09 .
25 P 4i 30 P 4g 4.98 .
25 P 4i 31 P 4g 3.79 .
25 P 4i 32 P 4g 3.79 .
26 P 4i 27 P 4i 3.77 .
26 P 4i 28 P 4i 3.77 .
26 P 4i 29 P 4g 4.98 .
26 P 4i 30 P 4g 7.09 .
26 P 4i 31 P 4g 3.79 .
26 P 4i 32 P 4g 3.79 .
27 P 4i 28 P 4i 4.20 .
27 P 4i 29 P 4g 3.79 .
27 P 4i 30 P 4g 3.79 .
27 P 4i 31 P 4g 7.09 .
27 P 4i 32 P 4g 5.67 .
28 P 4i 29 P 4g 3.79 .
28 P 4i 30 P 4g 3.79 .
28 P 4i 31 P 4g 5.67 .
28 P 4i 32 P 4g 7.09 .
29 P 4g 30 P 4g 4.15 .
29 P 4g 31 P 4g 3.77 .
29 P 4g 32 P 4g 3.77 .
30 P 4g 31 P 4g 3.77 .
30 P 4g 32 P 4g 3.77 .
31 P 4g 32 P 4g 4.20 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1209867
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